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Theoretical study of the hydrogen bonding and infrared spectroscopy in the cis-vacant polymorph of dioctahedral 2:1 phyllosilicates

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Abstract

The spatial geometry and local environment of hydroxyl groups of the cis-vacant (cv) crystal polymorph of dioctahedral 2:1 phyllosilicates are studied by computational methods, doing especial emphasis on the hydrogen bonds and electrostatic interactions of the hydroxyl groups with the neighbor atoms. Different types of phyllosilicates are explored: with only tetrahedral charge, with only octahedral charge, with simultaneous octahedral and tetrahedral substitution, and with different interlayer cation (IC). The effect of these interactions on the spectroscopic properties of these hydroxyl groups is also studied. All results are compared with the trans-vacant (tv) crystal forms of these minerals. Frequency differences between cv and tv polymorphs are smaller than those due to the local environments of these OH groups. This means that the changes in the interactions of the different local environments of each OH group are greater than the cv/tv differences.

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Acknowledgments

Authors are thankful to the “Centro Técnico de Informática” of CSIC and the “Centro de Supercomputación de la Universidad de Granada” for allowing the use of its computational facilities. E.E.-R. is thankful to Agencia Española de Cooperación Internacional (AECI) for financial support. This work was supported by Spanish Ministerio de Educación y Ciencia (MEC) and European FEDER grants FIS2010-22322-C02-02, CGL2005-02681 and CGL2008-02850 grants.

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Authors and Affiliations

  1. Instituto de Astrofísica de Andalucía (CSIC), Glorieta de la Astronomía s/n, 18008, Granada, Spain

    Elizabeth Escamilla-Roa

  2. Instituto Andaluz de Ciencias de la Tierra (CSIC-UGR), Avda. de las palmeras 4, 18100, Armilla, Granada, Spain

    Alfonso Hernández-Laguna & C. Ignacio Sainz-Díaz

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  1. Elizabeth Escamilla-Roa
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  2. Alfonso Hernández-Laguna
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  3. C. Ignacio Sainz-Díaz
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Correspondence to Elizabeth Escamilla-Roa.

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This paper belongs to Topical Collection QUITEL 2013.

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Escamilla-Roa, E., Hernández-Laguna, A. & Sainz-Díaz, C.I. Theoretical study of the hydrogen bonding and infrared spectroscopy in the cis-vacant polymorph of dioctahedral 2:1 phyllosilicates. J Mol Model 20, 2404 (2014). https://doi.org/10.1007/s00894-014-2404-4

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